Structure and Properties of Sn Atom Embedded Icosahedral Al12 Cluster
In this paper,the structures and properties of icosahedral Al12 and Al12Sn clusters are studied by first principles.The results showed that the doping of Sn atom not only increased the volume of Al12 cluster structure,enhanced the structural stability and reduced the chemical activity,but also caused the redshift of infrared absorption spectrum.At the same time,in the vibration corresponding to the infrared absorption peak,the absorption peak of the Ali2Sn cluster contains three modes with very close frequencies,which are mainly composed of the antisymmetric stretching of the central Sn atom and the plane four atoms and the antisymmetric shear behavior of the surface atom,and the vibration mode is basically the same,while Al12 also has three different vibration modes.Among them,158.56 cm-1 and 277.37 cm-1 are symmetrical vibrations with opposite behavior of the plane pentagon,while 244.85 cm-1 is the vibration mode of swaying in the middle of the vertex not moving.
万方数据
